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CHEMDIV-ZINC03958620

 MMsINC code: MMs00921788
Type: Neutral
Formula: C22H25NO7
SMILES:   O(CC)c1cc2c(cc1OCC)C(=O)N(C)C(C2C(O)=O)c1cc(O)c(OC)cc1
InChI:   InChI=1/C22H25NO7/c1-5-29-17-10-13-14(11-18(17)30-6-2)21(25)23(3)20(19(13)22(26)27)12-7-8-16(28-4)15(24)9-12/h7-11,19-20,24H,5-6H2,1-4H3,(H,26,27)/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.442 g/mol  logS: -3.6908  SlogP: 3.2888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.457146  Sterimol/B1: 2.55129  Sterimol/B2: 6.50057  Sterimol/B3: 6.94608
  Sterimol/B4: 9.25069  Sterimol/L: 14.4215 
 
 Surface and Volume Properties
  Accessible surface: 685.473  Positive charged surface: 511.165  Negative charged surface: 174.308  Volume: 381.25
  Hydrophobic surface: 464.857  Hydrophilic surface: 220.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00921789
CHEMDIV-ZINC03958620